Information card for entry 4070076

Structure parameters

• Formula: C44 H46 Mo2 O10 P2 S3 W2
• Calculated formula: C44 H46 Mo2 O10 P2 S3 W2
• SMILES: [W]([P]123[Mo]456789%10%11([Mo]%12%13%14%15%16%171([S]24[P]7%13([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[S]6%12)([S]35)[c]1([cH]%14[c]%15([c]%16([cH]%171)C)C)C(C)(C)C)[c]1([cH]8[c]9([c]%10([cH]%111)C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].c1ccccc1.c1ccccc1
• Title of publication: Isomerism and Ligand Rearrangement within thecyclo-P2S3Middle Deck in Dimolybdenum Triple-Decker Complexes
• Authors of publication: Gröger, Christian; Kubicki, Marek M.; Meier, Walter; Pronold, Michael; Wachter, Joachim; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5633
• a: 12.288 ± 0.0008 Å
• b: 12.455 ± 0.0007 Å
• c: 16.1132 ± 0.0007 Å
• α: 91.496 ± 0.004°
• β: 96.043 ± 0.005°
• γ: 91.882 ± 0.005°
• Cell volume: 2450 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No